2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid

C16H13N3O5 — CID 169327191

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C(=O)O)c1
InChIInChI=1S/C16H13N3O5/c1-6-3-7(2)12(9(4-6)16(23)24)19-10(20)5-8-11(13(19)17)15(22)18-14(8)21/h3-5H,17H2,1-2H3,(H,23,24)(H,18,21,22)
InChIKeyJGOBNOAWUSPDSC-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.62
Rot. Bonds2

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid (PubChem CID 169327191) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
PubChem CID169327191
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C(=O)O)c1
InChIInChI=1S/C16H13N3O5/c1-6-3-7(2)12(9(4-6)16(23)24)19-10(20)5-8-11(13(19)17)15(22)18-14(8)21/h3-5H,17H2,1-2H3,(H,23,24)(H,18,21,22)
InChIKeyJGOBNOAWUSPDSC-UHFFFAOYSA-N
XLogP0.62
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
CID 169330978
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid
CID 169330841
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
CID 169326848
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid (CID 169327191) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid is Cc1cc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(C(=O)O)c1.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid?
The InChIKey is JGOBNOAWUSPDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-6-3-7(2)12(9(4-6)16(23)24)19-10(20)5-8-11(13(19)17)15(22)18-14(8)21/h3-5H,17H2,1-2H3,(H,23,24)(H,18,21,22).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid has a molecular weight of 327.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 169327191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).